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Compound Detail

CHEMBL1969473

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c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2-c2ccccc2)cc1

Basic Information

ChEMBL ID CHEMBL1969473
Phase Preclinical
Structure Type MOL
InChI Key IOYGZJJCJBOPDM-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.54
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N5
MW 351.41
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

Ki 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 9.22 9.21 0.6 2
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 8.3 8.3 5.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 8.0 8.0 10.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 7.5 7.5 31.6 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 7.4 7.4 39.8 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 7.2 7.2 63.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.1 6.1 794.3 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase Ki = 0.601 nM 9.22 Inhibition Assay: 11 data point. Cdc7 kinase assays were carried out in 25 mM HE... -
Cell division cycle 7-related protein kinase Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine